[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite

C30H31F2NO4 — CID 142351338

IUPAC[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite
SMILESCc1cc2c(cc1OF)OCCC(c1cccc(O)c1)=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H31F2NO4/c1-20-16-27-29(18-28(20)37-32)35-15-11-26(22-4-2-5-23(34)17-22)30(27)21-6-8-24(9-7-21)36-25-10-14-33(19-25)13-3-12-31/h2,4-9,16-18,25,34H,3,10-15,19H2,1H3
InChIKeyLIZLVPPRQKHEDP-UHFFFAOYSA-N
MW507.58 g/mol
LogP6.52
Rot. Bonds8

About [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite

[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite (PubChem CID 142351338) has the molecular formula C30H31F2NO4 and a molecular weight of 507.58 g/mol. Its IUPAC name is [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite.

Molecular Properties

Compound Name[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite
PubChem CID142351338
Molecular FormulaC30H31F2NO4
Molecular Weight507.58 g/mol
Exact Mass507.22
IUPAC Name[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite
SMILESCc1cc2c(cc1OF)OCCC(c1cccc(O)c1)=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H31F2NO4/c1-20-16-27-29(18-28(20)37-32)35-15-11-26(22-4-2-5-23(34)17-22)30(27)21-6-8-24(9-7-21)36-25-10-14-33(19-25)13-3-12-31/h2,4-9,16-18,25,34H,3,10-15,19H2,1H3
InChIKeyLIZLVPPRQKHEDP-UHFFFAOYSA-N
XLogP6.52
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite?
The IUPAC name of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite (CID 142351338) is [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite.
What is the SMILES notation for [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite?
The canonical SMILES for [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite is Cc1cc2c(cc1OF)OCCC(c1cccc(O)c1)=C2c1ccc(OC2CCN(CCCF)C2)cc1.
What is the InChIKey of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite?
The InChIKey is LIZLVPPRQKHEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2NO4/c1-20-16-27-29(18-28(20)37-32)35-15-11-26(22-4-2-5-23(34)17-22)30(27)21-6-8-24(9-7-21)36-25-10-14-33(19-25)13-3-12-31/h2,4-9,16-18,25,34H,3,10-15,19H2,1H3.
What are the key properties of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite?
[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite has a molecular weight of 507.58 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(3-hydroxyphenyl)-7-methyl-2,3-dihydro-1-benzoxepin-8-yl] hypofluorite is sourced from PubChem (CID 142351338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).